data_6818 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the cyclic conotoxin MII-6 ; _BMRB_accession_number 6818 _BMRB_flat_file_name bmr6818.str _Entry_type original _Submission_date 2005-09-09 _Accession_date 2005-09-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clark R. J. . 2 Fischer H. . . 3 Dempster L. . . 4 Daly N. L. . 5 Rosengren K. J. . 6 Nevin S. . . 7 Meunier F. A. . 8 Adams D. J. . 9 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-21 original BMRB . stop_ _Original_release_date 2005-09-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Engineering stable peptide toxins by means of backbone cyclization: stabilization of the alpha-conotoxin MII. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16162671 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clark R. J. . 2 Fischer H. . . 3 Dempster L. . . 4 Daly N. L. . 5 Rosengren K. J. . 6 Nevin S. . . 7 Meunier F. A. . 8 Adams D. J. . 9 Craik D. J. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 102 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13767 _Page_last 13772 _Year 2005 _Details . loop_ _Keyword alpha-helix 'cyclic backbone' stop_ save_ ################################## # Molecular system description # ################################## save_system_Alpha-conotoxin_MII-6 _Saveframe_category molecular_system _Mol_system_name 'Alpha-conotoxin MII-6' _Abbreviation_common 'Alpha-conotoxin MII-6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Alpha-conotoxin MII-6' $Alpha-conotoxin_MII-6 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Alpha-conotoxin_MII-6 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Alpha-conotoxin MII-6' _Abbreviation_common 'Alpha-conotoxin MII-6' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 22 _Mol_residue_sequence ; GCCSNPVCHLEHSNLCGGAA GG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 ASN 6 PRO 7 VAL 8 CYS 9 HIS 10 LEU 11 GLU 12 HIS 13 SER 14 ASN 15 LEU 16 CYS 17 GLY 18 GLY 19 ALA 20 ALA 21 GLY 22 GLY stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1M2C 'Three-Dimensional Structure Of Alpha-Conotoxin Mii, Nmr, 14 Structures' 72.73 16 100.00 100.00 1.61e+00 PDB 1MII 'Solution Structure Of Alpha-Conotoxin Mii' 72.73 16 100.00 100.00 1.61e+00 PDB 2AJW 'Structure Of The Cyclic Conotoxin Mii-6' 100.00 22 100.00 100.00 1.99e-03 PRF 2211312A 'alpha conotoxin MII' 72.73 16 100.00 100.00 1.61e+00 SWISS-PROT P56636 'Alpha-conotoxin MII precursor (CtxMII) (Alpha-MII) (M2)' 77.27 68 100.00 100.00 3.70e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Alpha-conotoxin_MII-6 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Alpha-conotoxin_MII-6 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Alpha-conotoxin_MII-6 1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Task collection stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.7 loop_ _Task 'data analysis' stop_ _Details 'Eccles et al' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details Guntert save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement 'structure solution' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_E-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio H20 H 1 . ppm 4.7 . . . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D TOCSY' '2D NOESY' DQF-COSY E-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Alpha-conotoxin MII-6' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLY HA2 H 3.810 0.001 2 2 . 1 GLY HA3 H 3.912 0.000 2 3 . 1 GLY H H 8.552 0.004 1 4 . 2 CYS HA H 4.553 0.002 1 5 . 2 CYS HB2 H 2.764 0.017 2 6 . 2 CYS HB3 H 3.192 0.001 2 7 . 2 CYS H H 8.627 0.001 1 8 . 3 CYS HA H 4.166 0.004 1 9 . 3 CYS HB2 H 3.148 0.001 2 10 . 3 CYS HB3 H 2.843 0.003 2 11 . 3 CYS H H 8.275 0.001 1 12 . 4 SER HA H 4.459 0.001 1 13 . 4 SER H H 7.782 0.004 1 14 . 4 SER HB2 H 3.931 0.001 2 15 . 5 ASN HA H 5.216 0.002 1 16 . 5 ASN HB2 H 2.848 0.000 2 17 . 5 ASN HB3 H 3.163 0.006 2 18 . 5 ASN H H 7.924 0.001 1 19 . 6 PRO HA H 4.229 0.002 1 20 . 6 PRO HB2 H 1.981 0.011 2 21 . 6 PRO HB3 H 2.343 0.002 2 22 . 6 PRO HD2 H 3.875 0.003 2 23 . 6 PRO HD3 H 4.022 0.001 2 24 . 6 PRO HG2 H 2.031 0.003 2 25 . 6 PRO HG3 H 2.103 0.006 2 26 . 7 VAL HA H 3.751 0.003 1 27 . 7 VAL HB H 2.039 0.006 2 28 . 7 VAL H H 7.442 0.003 1 29 . 7 VAL HG1 H 0.856 0.002 2 30 . 7 VAL HG2 H 0.984 0.001 2 31 . 8 CYS HA H 4.257 0.004 1 32 . 8 CYS HB2 H 3.252 0.000 2 33 . 8 CYS HB3 H 4.162 0.008 2 34 . 8 CYS H H 7.877 0.001 1 35 . 9 HIS HA H 4.148 0.008 1 36 . 9 HIS HB2 H 3.253 0.005 2 37 . 9 HIS HB3 H 3.407 0.005 2 38 . 9 HIS H H 9.079 0.003 1 39 . 10 LEU HA H 4.138 0.002 1 40 . 10 LEU HG H 1.669 0.060 2 41 . 10 LEU H H 7.529 0.003 1 42 . 10 LEU HB2 H 1.735 0.051 2 43 . 10 LEU HD1 H 0.877 0.010 2 44 . 11 GLU HA H 4.059 0.002 1 45 . 11 GLU HB2 H 1.973 0.010 2 46 . 11 GLU HB3 H 1.722 0.004 2 47 . 11 GLU HG2 H 2.270 0.004 2 48 . 11 GLU HG3 H 2.485 0.002 2 49 . 11 GLU H H 7.720 0.001 1 50 . 12 HIS HA H 4.969 0.005 1 51 . 12 HIS HB2 H 3.012 0.005 2 52 . 12 HIS HB3 H 3.257 0.004 2 53 . 12 HIS H H 7.956 0.002 1 54 . 13 SER HA H 3.992 0.000 1 55 . 13 SER H H 7.867 0.004 1 56 . 13 SER HB2 H 3.967 0.005 2 57 . 14 ASN HA H 4.499 0.001 1 58 . 14 ASN H H 8.620 0.002 1 59 . 14 ASN HB2 H 2.848 0.010 2 60 . 15 LEU HA H 4.394 0.003 1 61 . 15 LEU HB2 H 1.758 0.003 2 62 . 15 LEU HB3 H 1.675 0.004 2 63 . 15 LEU HG H 1.566 0.002 2 64 . 15 LEU H H 7.842 0.004 1 65 . 15 LEU HD1 H 0.771 0.005 2 66 . 15 LEU HD2 H 0.846 0.004 2 67 . 16 CYS HA H 4.779 0.002 1 68 . 16 CYS HB2 H 2.300 0.003 2 69 . 16 CYS HB3 H 2.861 0.003 2 70 . 16 CYS H H 7.676 0.005 1 71 . 17 GLY HA2 H 3.855 0.005 2 72 . 17 GLY HA3 H 4.035 0.001 2 73 . 17 GLY H H 8.288 0.003 1 74 . 19 ALA HA H 4.317 0.008 1 75 . 19 ALA H H 8.170 0.003 1 76 . 19 ALA HB H 1.354 0.003 1 77 . 20 ALA HA H 4.282 0.006 1 78 . 20 ALA H H 8.080 0.002 1 79 . 20 ALA HB H 1.341 0.016 1 80 . 21 GLY HA2 H 3.872 0.006 2 81 . 21 GLY HA3 H 3.993 0.000 2 82 . 21 GLY H H 8.148 0.000 1 83 . 22 GLY HA2 H 3.896 0.006 2 84 . 22 GLY HA3 H 4.101 0.001 2 85 . 22 GLY H H 8.193 0.007 1 stop_ save_